3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

C34H38F3N5O — CID 162548989

IUPAC3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
SMILESCc1cc(CNC(=O)C2(C3CC3n3cnnc3)CCC(N3CC[C@@]4(C=Cc5ccccc54)[C@@H](C)C3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N5O/c1-22-13-24(15-26(14-22)34(35,36)37)18-38-31(43)33(29-16-30(29)42-20-39-40-21-42)10-8-27(17-33)41-12-11-32(23(2)19-41)9-7-25-5-3-4-6-28(25)32/h3-7,9,13-15,20-21,23,27,29-30H,8,10-12,16-19H2,1-2H3,(H,38,43)/t23-,27?,29?,30?,32-,33?/m0/s1
InChIKeyUPAYBMQRLDNIPF-KFSFIHOESA-N
MW589.71 g/mol
LogP6.33
Rot. Bonds6

About 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide

3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (PubChem CID 162548989) has the molecular formula C34H38F3N5O and a molecular weight of 589.71 g/mol. Its IUPAC name is 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
PubChem CID162548989
Molecular FormulaC34H38F3N5O
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide
SMILESCc1cc(CNC(=O)C2(C3CC3n3cnnc3)CCC(N3CC[C@@]4(C=Cc5ccccc54)[C@@H](C)C3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N5O/c1-22-13-24(15-26(14-22)34(35,36)37)18-38-31(43)33(29-16-30(29)42-20-39-40-21-42)10-8-27(17-33)41-12-11-32(23(2)19-41)9-7-25-5-3-4-6-28(25)32/h3-7,9,13-15,20-21,23,27,29-30H,8,10-12,16-19H2,1-2H3,(H,38,43)/t23-,27?,29?,30?,32-,33?/m0/s1
InChIKeyUPAYBMQRLDNIPF-KFSFIHOESA-N
XLogP6.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The IUPAC name of 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide (CID 162548989) is 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide is Cc1cc(CNC(=O)C2(C3CC3n3cnnc3)CCC(N3CC[C@@]4(C=Cc5ccccc54)[C@@H](C)C3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
The InChIKey is UPAYBMQRLDNIPF-KFSFIHOESA-N. The full InChI is InChI=1S/C34H38F3N5O/c1-22-13-24(15-26(14-22)34(35,36)37)18-38-31(43)33(29-16-30(29)42-20-39-40-21-42)10-8-27(17-33)41-12-11-32(23(2)19-41)9-7-25-5-3-4-6-28(25)32/h3-7,9,13-15,20-21,23,27,29-30H,8,10-12,16-19H2,1-2H3,(H,38,43)/t23-,27?,29?,30?,32-,33?/m0/s1.
What are the key properties of 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide?
3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 589.71 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1-[2-(1,2,4-triazol-4-yl)cyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162548989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).